2017/08/31 by M. Stein, Matthew Stein
Chemistry · Earth and Planetary Sciences · Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Chemistry #Computation #Computer science #Condensed matter physics #Crystallography #Cubic crystal system #Diamond #Diamond cubic #Hexagonal crystal system #High-pressure geophysics and materials #Lattice (music) #Lattice constant #Materials science #Mathematics #Parallel computing #Physics #Quantum mechanics #Simple (philosophy) #Speedup #Statistical physics #X-ray Diffraction in Crystallography #physics.comp-ph
paper · pdf · doi:10.1016/j.cpc.2017.09.001
arxiv created 2017/08/31 · openalex publication_date 2017/09/14 · openalex created_date 2017/09/15 · arxiv updated 2017/09/18 · openalex updated_date 2026/08/05
A fast, parallel algorithm for distant-dependent calculation and simulation of crystal properties is presented along with speedup results and methods of application. An illustrative example is used to compute the Lennard-Jones lattice constants up to 32 significant figures for 4≤ p≤30 in the simple cubic, face-centered cubic, body-centered cubic, hexagonal-close-pack, and diamond lattices. In most cases, the known precision of these constants is more than doubled, and in some cases, corrected from previously published figures. The tools and strategies to make this computation possible are detailed along with application to other potentials, including those that model defects.